2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole

C22H26FN3O3S — CID 118945865

IUPAC2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCCCO1
InChIInChI=1S/C22H26FN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-9-10-24-20(23)13-17)7-8-19(18)26(21)14-15-6-4-5-11-29-15/h7-10,12-13,15H,4-6,11,14H2,1-3H3
InChIKeyQKTHUWISBONUIB-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.27
Rot. Bonds4

About 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole

2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole (PubChem CID 118945865) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole
PubChem CID118945865
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCCCO1
InChIInChI=1S/C22H26FN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-9-10-24-20(23)13-17)7-8-19(18)26(21)14-15-6-4-5-11-29-15/h7-10,12-13,15H,4-6,11,14H2,1-3H3
InChIKeyQKTHUWISBONUIB-UHFFFAOYSA-N
XLogP4.27
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
CID 58010376
2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
CID 58010467
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
N-[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]acetamide
CID 118945803
4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
CID 118945878
3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 58010580
2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole
CID 118945860
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
CID 118945828
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
CID 58010534

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole (CID 118945865) is 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCCCO1.
What is the InChIKey of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole?
The InChIKey is QKTHUWISBONUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-9-10-24-20(23)13-17)7-8-19(18)26(21)14-15-6-4-5-11-29-15/h7-10,12-13,15H,4-6,11,14H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole?
2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole has a molecular weight of 431.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 118945865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).